[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate

C36H60O2 — CID 118717337

IUPAC[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34(37)38-32-27-31-29(26-30(32)28(2)3)22-23-33-35(4,5)24-20-25-36(31,33)6/h26-28,33H,7-25H2,1-6H3/t33-,36+/m0/s1
InChIKeyLODYGIPFXPMUKF-MSEJLTFDSA-N
MW524.87 g/mol
LogP11.23
Rot. Bonds16

About [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate

[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate (PubChem CID 118717337) has the molecular formula C36H60O2 and a molecular weight of 524.87 g/mol. Its IUPAC name is [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate
PubChem CID118717337
Molecular FormulaC36H60O2
Molecular Weight524.87 g/mol
Exact Mass524.46
IUPAC Name[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34(37)38-32-27-31-29(26-30(32)28(2)3)22-23-33-35(4,5)24-20-25-36(31,33)6/h26-28,33H,7-25H2,1-6H3/t33-,36+/m0/s1
InChIKeyLODYGIPFXPMUKF-MSEJLTFDSA-N
XLogP11.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate
CID 46211335
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate
CID 162972500
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
CID 177108058
(4b,8,8-trimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)oxy-trimethylsilane
CID 91743369
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
(4aS,10aS)-6-[[(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 11677578
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443
1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one
CID 171579204
1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane
CID 158102815
(4bS,8aS)-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10515391
6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 628775

Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate?
The IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate (CID 118717337) is [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate.
What is the SMILES notation for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate?
The canonical SMILES for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate?
The InChIKey is LODYGIPFXPMUKF-MSEJLTFDSA-N. The full InChI is InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-34(37)38-32-27-31-29(26-30(32)28(2)3)22-23-33-35(4,5)24-20-25-36(31,33)6/h26-28,33H,7-25H2,1-6H3/t33-,36+/m0/s1.
What are the key properties of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate?
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate has a molecular weight of 524.87 g/mol, XLogP of 11.23, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] hexadecanoate is sourced from PubChem (CID 118717337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).